tert-butyl N-[4-(isothiocyanatomethyl)phenyl]carbamate | 866005-62-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl N-[4-(isothiocyanatomethyl)phenyl]carbamate
• CAS: 866005-62-1
• 化学式: C₁₃H₁₆N₂O₂S
• 分子量: 264.348
• InChiKey: WJXXMFNNIVMJCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  82.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[4-(isothiocyanatomethyl)phenyl]carbamate 在 吡啶 、 sodium hydride 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 (4-Methanesulfonylamino-benzyl)-thiocarbamic acid 4-tert-butyl-benzyl ester
  参考文献：
  名称：

  Analysis of structure–activity relationships for the ‘B-region’ of N-(4-t-butylbenzyl)-N′-[4-(methylsulfonylamino)benzyl]-thiourea analogues as TRPV1 antagonists

  摘要：

  The structure-activity relationships for the 'B-region' of N-(4-t-butylbenzyl)-N '-[4-(methylsulfonylamino)benzyl]thiourea analogues have been investigated as TRPV1 receptor antagonists. A docking model of potent antagonist 2 with the sensor region of TRPV1 is proposed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.006
• 作为产物：
  描述：

  在 三乙胺 、 对甲苯磺酰氯 作用下， 反应 0.34h， 生成 tert-butyl N-[4-(isothiocyanatomethyl)phenyl]carbamate
  参考文献：
  名称：

  Discovery of 1,2,4-thiadiazolidine-3,5-dione analogs that exhibit unusual and selective rapid cell death kinetics against acute myelogenous leukemia cells in culture

  摘要：

  4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione (TDZD-8) was previously identified as an antileukemic agent exhibiting no evident toxicity toward normal hematopoietic cells. An SAR study has been carried out to examine the effect of varying the C-2 and C-4- substituents on the thiadiazolidinone ring of TDZD-8 on antileukemic activity. These studies resulted in the identification of more druglike analogs that exhibited comparable potency to TDZD-8 in killing acute myelogenous leukemia (AML) cells in culture. Surprisingly, the cell death kinetics induced by several of these novel analogs on MV-411 cells were extremely fast, with commitment to death occurring within 30 min. At a concentration of 10 mu M, 3f (LD50 = 3.5 mu M) completely eradicated cell viability of MV-411 cells within 2 h, while analog 3e (LD50 = 2.0 mu M) decimated cell viability within 30 min at a concentration of 10 mu M and effectively abolished cell viability at 5 mu M within 1-2 h. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.027

文献信息

• Compositions and methods for treating cancers
  申请人：Cedars-Sinai Medical Center

  公开号：US10029997B2

  公开（公告）日：2018-07-24

  The invention describes compounds that inhibit both HDAC and GSK3β (i.e., HDAC/GSK3β dual inhibitors). The invention further describes compositions containing these HDAC/GSK3β dual inhibitors, as well as methods and kits using these HDAC/GSK3β dual inhibitors to treat various medical conditions. The invention also provides methods and kits using a HDAC inhibitor and a GSK3β to treat various medical conditions, and compositions containing a HDAC inhibitor and a GSK3β. Medical conditions treatable with various embodiments of the invention include but are not limited to cancers and tumors.

  本发明描述了同时抑制 HDAC 和 GSK3β 的化合物（即 HDAC/GSK3β 双抑制剂）。本发明进一步描述了含有这些 HDAC/GSK3β 双抑制剂的组合物，以及使用这些 HDAC/GSK3β 双抑制剂治疗各种病症的方法和试剂盒。本发明还提供了使用 HDAC 抑制剂和 GSK3β 治疗各种病症的方法和试剂盒，以及含有 HDAC 抑制剂和 GSK3β 的组合物。本发明的各种实施方案可治疗的病症包括但不限于癌症和肿瘤。
• COMPOSITIONS AND METHODS FOR TREATING CANCERS
  申请人：Cedars-Sinai Medical Center

  公开号：US20170121297A1

  公开（公告）日：2017-05-04

  The invention describes compounds that inhibit both HDAC and GSK3β (i.e., HDAC/GSK3β dual inhibitors). The invention further describes compositions containing these HDAC/GSK3β dual inhibitors, as well as methods and kits using these HDAC/GSK3β dual inhibitors to treat various medical conditions. The invention also provides methods and kits using a HDAC inhibitor and a GSK3β to treat various medical conditions, and compositions containing a HDAC inhibitor and a GSK3β. Medical conditions treatable with various embodiments of the invention include but are not limited to caners and tumors.